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[ CAS No. 588-96-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 588-96-5
Chemical Structure| 588-96-5
Structure of 588-96-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 588-96-5 ]

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Product Details of [ 588-96-5 ]

CAS No. :588-96-5 MDL No. :MFCD00000098
Formula : C8H9BrO Boiling Point : No data available
Linear Structure Formula :- InChI Key :WVUYYXUATWMVIT-UHFFFAOYSA-N
M.W : 201.06 Pubchem ID :68523
Synonyms :

Calculated chemistry of [ 588-96-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.44
TPSA : 9.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.55
Log Po/w (XLOGP3) : 2.61
Log Po/w (WLOGP) : 2.85
Log Po/w (MLOGP) : 2.88
Log Po/w (SILICOS-IT) : 2.83
Consensus Log Po/w : 2.74

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.04
Solubility : 0.182 mg/ml ; 0.000906 mol/l
Class : Soluble
Log S (Ali) : -2.45
Solubility : 0.708 mg/ml ; 0.00352 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.79
Solubility : 0.0328 mg/ml ; 0.000163 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.27

Safety of [ 588-96-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 588-96-5 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 588-96-5 ]

[ 588-96-5 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 588-96-5 ]
  • [ 5932-27-4 ]
  • ethyl 1-(4-ethoxyphenyl)-1H-pyrazole-3-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
8% With copper(l) iodide; caesium carbonate; In N,N-dimethyl-formamide; acetonitrile; at 82 - 105℃; for 72h;Inert atmosphere; Schlenk technique; Ethyl 1-(4-ethoxyphenyl)-1H-pyrazole-3-carboxylate (2) A 10 mL Schlenk tube was dried under vacuum, filled with nitrogen and consecutively charged with 19.4 mg (0.102 mmol, 0.2 eq) Cul, 332.3 mg (1.020 mmol, 2.0 eq) Cs2CO3, 100.0 mg (0.714 mmol, 1.4 eq) <strong>[5932-27-4]ethyl 1H-pyrazole-3-carboxylate</strong> (6), 102.4 mg (73.0 muL, 0.510 mmol, 1.0 eq) p-bromophenetol and 1 mL dry ACN. The light brown suspension was degassed by vaccum/N2 cycles and stirred first at 82° C. for 7 h and than after adding 0.5 mL dry DMF (solubility issue) at 120° C. for further 65 h. The GC-MS analysis showed full conversion. ACN and DMF were removed under high pressure and the brown residue was suspended in 10 mL EtOAc. After filtration of the brown suspension through a pad of silica and flushing with 150 mL EtOAc the colorless filtrate was concentrated under reduced pressure leading to 52.1 mg (39percent) crude product as a green-brown oil. Final purification by column chromatography (CH/EtOAc 3:1, size: 15.5*2.0 cm, 20 g silica gel) yielded the pure title compound. yield: 10.2 mg (8percent); orange solid; M.p.: 88-90° C.; Rf (CH/EtOAc 3:1): 0.40; 1H-NMR (300 MHz, DMSO-d6): delta (ppm)=8.51 (d, 4J=2.4 Hz, 1H, Ar-H), 7.78 (d, 3J=9.0 Hz, 2H, Ar-H), 7.07 (d, 3J=9.0 Hz, 2H, Ar-H), 6.97 (d, 4J=2.4 Hz, 1H, Ar-H), 4.31 (q, 3J=6.9 Hz, 2H, CH2), 4.08 (q, 3J=7.2 Hz, 2H, CH2), 1.37-1.29 (m, 6H, 2 CH3); 13C-NMR (75.5 MHz, DMSO-d6): delta (ppm)=161.4 (C=O), 157.6 (Cq), 143.6 (Cq), 132.5 (Cq), 129.5 (CHAr), 120.7 (2CHAr), 115.0 (2CHAr), 119.8 (CHAr), 63.4 (CH2), 60.3 (CH2), 14.5 (CH3), 14.1 (CH3); GC-MS (NM-50_S2): tR=7.722 min (m/z=260.1, 98.0percent M+, BP).
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